6683
  -OEChem-04012403072D

 27 29  0     0  0  0  0  0  0999 V2000
    6.4144    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478   -2.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6683

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGiMgJJzaCFRKAcUEl4BUJmYfL7PTOoQABCAAYQADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,4-trihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,4-trihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,4-trihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_NAME>
1,2,4-trihydroxyanthracene-9,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,4-tris(oxidanyl)anthracene-9,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,4-trihydroxy-9,10-anthraquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H

> <PUBCHEM_IUPAC_INCHIKEY>
BBNQQADTFFCFGB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
256.03717335

> <PUBCHEM_MOLECULAR_FORMULA>
C14H8O5

> <PUBCHEM_MOLECULAR_WEIGHT>
256.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.03717335

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  17  8
14  17  8
15  18  8
16  19  8
18  19  8
6  12  8
6  7  8
7  13  8
8  15  8
8  9  8
9  16  8

$$$$